4N5D
Tailoring Small Molecules for an Allosteric Site on Procaspase-6: Cpd1
Experimental procedure
| Experimental method | SINGLE |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-11-24 |
| Detector | ADSC |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 115.075, 115.075, 79.070 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 81.370 - 2.060 |
| R-factor | 0.1706 |
| Rwork | 0.170 |
| R-free | 0.18900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.094 |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 115.100 | 2.170 |
| High resolution limit [Å] | 2.060 | 2.060 |
| Rmerge | 0.026 | 0.540 |
| Number of reflections | 32981 | |
| <I/σ(I)> | 22.03 | 3.8 |
| Completeness [%] | 98.7 | 98.6 |
| Redundancy | 2 | 8.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | 2-Methyl-2,4-pentanediol, 0.3 M Ammonium Phosphate monobasic, 0.1 M Tris, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
